Record Details

Identification of Potential Dipeptide Inhibitors for PfENR Enzyme in Fatty Acid Biosynthesis Pathway II: A Computational Study for Developing Novel Antimalarials

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Identification of Potential Dipeptide Inhibitors for PfENR Enzyme in Fatty Acid Biosynthesis Pathway II: A Computational Study for Developing Novel Antimalarials
 
Creator Devi, Kanika
Yadav, Jyoti Varsha
Gupta, Rajat Kumar
Chandra, Anshuman
Goel, Vijay Kumar
 
Subject PfENR
P. Falciparum
Dipeptide inhibitors
DFT
 
Description 803-806
Malaria is a life-threatening disease caused by parasites of the genus Plasmodium that are transmitted through the bite of infected female Anopheles mosquitoes. The essential role of fatty acids in the malarial parasite's liver and blood stages makes it a promising target for combating P. falciparum. However, the emergence of strains of the malarial parasite has limited the efficacy of currently available drugs against malaria. Therefore, there is an urgent need to develop new drugs that can target the parasite and overcome drug resistance. This study aimed to identify potential dipeptide inhibitors for the PfENR enzyme using in-silico methods. Virtual screening was performed using thelibrary of 400 dipeptides to identify lead dipeptides with an affinity towards PfENR. We observed dipeptides Trp-Trp, Trp-Phe, Trp-Tyr, Tyr-Phe are showing the best affinity against PfENR. Density Functional Theory (DFT) analysis was used to reveal the electronic structure and reactivity of the top dipeptides by calculating the HOMO-LUMO gap. Additionally, we assessed the pharmacokinetic and other relevant properties of the lead dipeptides. All the lead dipeptides followed Lipinski's rule of five (Ro5). Our findings suggest that the identified dipeptides have significant potential as inhibitors of PfENR and could lead to the development of a novel class of antimalarial drugs. This research provides valuable insights into developing effective drugs to combat malaria.
 
Date 2023-09-21T05:26:43Z
2023-09-21T05:26:43Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62554
https://doi.org/10.56042/ijpap.v61i9.3064
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.61(09) [September 2023]